(2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one

C20H13BrFN3O3 — CID 74762770

IUPAC(2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one
SMILESO=C(/C(=C/C=C/c1ccc(Br)cc1)n1ccnc1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13BrFN3O3/c21-15-6-4-14(5-7-15)2-1-3-18(24-11-10-23-13-24)20(26)17-9-8-16(22)12-19(17)25(27)28/h1-13H/b2-1+,18-3-
InChIKeyRLIFCRHKNFYPRD-WMXJQNAUSA-N
MW442.24 g/mol
LogP5.13
Rot. Bonds6

About (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one

(2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one (PubChem CID 74762770) has the molecular formula C20H13BrFN3O3 and a molecular weight of 442.24 g/mol. Its IUPAC name is (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one
PubChem CID74762770
Molecular FormulaC20H13BrFN3O3
Molecular Weight442.24 g/mol
Exact Mass441.01
IUPAC Name(2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one
SMILESO=C(/C(=C/C=C/c1ccc(Br)cc1)n1ccnc1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13BrFN3O3/c21-15-6-4-14(5-7-15)2-1-3-18(24-11-10-23-13-24)20(26)17-9-8-16(22)12-19(17)25(27)28/h1-13H/b2-1+,18-3-
InChIKeyRLIFCRHKNFYPRD-WMXJQNAUSA-N
XLogP5.13
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.24
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-5-(4-bromophenyl)-1-(4-fluorophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one
CID 74763765
(2Z,4E)-5-(4-bromophenyl)-1-(4-chlorophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one
CID 74762691
5-(4-bromophenyl)-2-imidazol-1-ylpenta-2,4-dienal
CID 141430595
N-(2,4-difluoro-6-nitrophenyl)imidazole-1-carboxamide
CID 81311489
4-fluoro-N-(4-formylphenyl)-2-nitrobenzamide
CID 106912364
1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one
CID 78015757
2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one
CID 174716691
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide
CID 81251887
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 5499669
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide
CID 5143933

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one (CID 74762770) is (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one is O=C(/C(=C/C=C/c1ccc(Br)cc1)n1ccnc1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one?
The InChIKey is RLIFCRHKNFYPRD-WMXJQNAUSA-N. The full InChI is InChI=1S/C20H13BrFN3O3/c21-15-6-4-14(5-7-15)2-1-3-18(24-11-10-23-13-24)20(26)17-9-8-16(22)12-19(17)25(27)28/h1-13H/b2-1+,18-3-.
What are the key properties of (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one?
(2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one has a molecular weight of 442.24 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(4-bromophenyl)-1-(4-fluoro-2-nitrophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 74762770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).